trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one

C27H50O3Si2 — CID 134906076

IUPACtrans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C#CC[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3Si2/c1-13-14-15-17-22(29-31(9,10)26(3,4)5)18-16-19-23-21(2)24(28)20-25(23)30-32(11,12)27(6,7)8/h22-23,25H,2,13-15,17-18,20H2,1,3-12H3/t22-,23+,25-/m1/s1
InChIKeyIHAFWBOMRQXILH-GIFXNVAJSA-N
MW478.87 g/mol
LogP7.89
Rot. Bonds9

About trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one

trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one (PubChem CID 134906076) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one.

Molecular Properties

Compound Nametrans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one
PubChem CID134906076
Molecular FormulaC27H50O3Si2
Molecular Weight478.87 g/mol
Exact Mass478.33
IUPAC Nametrans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one
SMILESC=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C#CC[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H50O3Si2/c1-13-14-15-17-22(29-31(9,10)26(3,4)5)18-16-19-23-21(2)24(28)20-25(23)30-32(11,12)27(6,7)8/h22-23,25H,2,13-15,17-18,20H2,1,3-12H3/t22-,23+,25-/m1/s1
InChIKeyIHAFWBOMRQXILH-GIFXNVAJSA-N
XLogP7.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one?
The IUPAC name of trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one (CID 134906076) is trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one.
What is the SMILES notation for trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one?
The canonical SMILES for trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one is C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C#CC[C@@H](CCCCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one?
The InChIKey is IHAFWBOMRQXILH-GIFXNVAJSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-13-14-15-17-22(29-31(9,10)26(3,4)5)18-16-19-23-21(2)24(28)20-25(23)30-32(11,12)27(6,7)8/h22-23,25H,2,13-15,17-18,20H2,1,3-12H3/t22-,23+,25-/m1/s1.
What are the key properties of trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one?
trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one has a molecular weight of 478.87 g/mol, XLogP of 7.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(4R)-4-[tert-butyl(dimethyl)silyl]oxynon-1-ynyl]-2-methylidenecyclopentan-1-one is sourced from PubChem (CID 134906076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).